[sharp-discuss] problem running shelx on autoSHARP

[Clemens Vonrhein]

Hi,

I've seen that now several times: the RSTATS binary you use seems to
be buggy. RSTATS is distributed as part of CCP4. The message

  >From ccp4_lrassn: expected type F does not match file type E for column E

can be ignored (this is _not_ the problem here).

I'm not sure where in the RSTATS binary the issue is. I don't even
know if this occurs when using the pre-compiled binaries only or own
compiled ones and on what platform.

But it seems if people re-compile CCP4 on their own machine the
problem goes away. Unfortunately there is nothing we can do on the
SHARP/autoSHARP side of things ...

Cheers

Clemens

On Wed, May 24, 2006 at 11:35:39PM +0900, ISHII Ryohei wrote:
> Hi all,
> 
> I receive the following error message and the program is stopped 
> in the running shelxc/shelxd using autoSHARP on Linux Fedora Core 3 and CCP4 5.0.
> I use the reflection file from scalepack and select unmerged (internally scaled) data as the Entry Point.
> 
> ----------------------------------------------------------------------
>  
>      2.1.2 SHELXD - searching for 10 sites    (details) 
>       2.1.3 Cycle 1    (details) 
> (skipping)
> Try     7, CC All/Weak   51.79 / 28.58, best 51.79 / 28.90, best PATFOM  8.06 [  11 sites]   (details)
> Try     7, CC All/Weak   51.79 / 28.58, best 51.79 / 28.90, best PATFOM  8.06 [  11 sites]   (details)
> Try    12, CC All/Weak   51.97 / 28.87, best 51.97 / 28.90, best PATFOM  8.06 [  11 sites] /usr/local/sharp2/bin/sharp/autoSHARP/libautoSHARP.sh: line 1646: 23035 Done                    prepcards "LABI $2" "RESO $autoSHARP_RSTATS_reso" "$autoSHARP_RSTATS_extra" "$autoSHARP_RSTATS_extra2" "END"
>      23038 Segmentation fault      | $autoSHARP_RSTATS_exe hklin $1 hklout $aSid_mtz >>$aSid_log 2>&1
>  ERROR   : (see    RSTATS_1_SAD_1_10.12.11.log)
> 
> The last few lines in RSTATS_1_SAD_1_10.12.11.log is as follows:
> -------------------------------------------------------------------
>  Analysis done on Signed ( not absolute) values of FP and Fc
>  Data line--- WIDTH_OF_BINS RTHETA 0.000788
>  Data line--- END
> >From ccp4_lrassn: expected type F does not match file type E for column E
> 
>   Resolution limits for scaling:      3.800    35.380 Angstrom
>    corresponding limits in 4(sin theta/lambda)**2:    0.00080   0.06925
>   Bin Width:    0.0008
> 
>   ALL reflections now written to output mtz file
> 
>   Resolution limits for final statistics :     3.800    35.380 (A)
> 
>   Width of ranges on Fo before scaling:        0.0
>   Initial Scale factor (for Fc): K     =      1.00000
>   Initial B factor:         TempFactor =    0.00000
>   Maximum Number Cycles of refinement:     0
>   Print out only on Final Cycle
>   Output file contains Fp,Fc,  [SigFp,SigFc,phi,free,wt]
>   Scale and B determined by minimizing :
>               Sum{ w(Fo-K*exp(-Bs)*Fc)**2 }
>   Scale and B will be applied to Fcalc
>           (and to sig(Fcalc) if given)
> ----------------------------------------------------------------------
> 
> Any help will be greatly appreciated!
> Thank you for advance.
> 
> ISHII Ryohei
> 
> ************************************************
> ISHII Ryohei, Ph. D.
> 
> RIKEN Genomic Science Center
> 
> Department of Biophysics and Biochemistry
> Graduate School of Science, University of Tokyo
> 
> E-mail  :  ishii at biochem.s.u-tokyo.ac.jp
> TEL     :  +81-3-5841-4394
> FAX     :  +81-3-5841-8057
> ************************************************
> 
>  
> 
> 
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> sharp-discuss mailing list
> sharp-discuss at globalphasing.com
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> 

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